Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CH2OH | Ethanol | 105.4 | 108.5 | -3.1 |
HCOOH | Formic acid | 106.3 | 106.7 | -0.4 |
CH3OH | Methyl alcohol | 108.9 | 108.8 | 0.1 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 106.3 | -0.8 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 105.7 | -0.5 |
C3H6O | 2-Propen-1-ol | 107.3 | 83.5 | 23.8 |
C2H2O4 | Oxalic Acid | 104.4 | 106.1 | -1.7 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 118.8 | 0.6 |
MP2=FULL/aug-cc-pVTZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | 55 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2OH | Ethanol | -3.1 |
Most positive difference | C3H6O | 2-Propen-1-ol | 23.8 |